REMARK Name = BDB011922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.461 -0.742 0.232 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.618 -1.560 -0.068 0.00 0.00 -0.284 N ATOM 3 C LIG 1 -1.868 -1.332 0.684 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -2.760 -2.567 0.742 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -2.504 -3.704 -0.050 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -3.345 -4.823 0.043 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -4.445 -4.814 0.900 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -4.706 -3.688 1.675 0.00 0.00 +0.041 A ATOM 9 CL LIG 1 -6.059 -3.678 2.738 0.00 0.00 -0.084 Cl ATOM 10 C LIG 1 -1.299 -3.754 -0.954 0.00 0.00 +0.054 C ATOM 11 C LIG 1 -3.874 -2.572 1.603 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -0.758 -2.364 -1.282 0.00 0.00 +0.113 C ATOM 13 O LIG 1 0.369 0.094 1.143 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 14 ATOM 14 C LIG 1 -2.604 -0.108 0.057 0.00 0.00 +0.242 C ATOM 15 N LIG 1 -2.142 1.102 0.560 0.00 0.00 -0.279 N ATOM 16 H LIG 1 -1.202 1.078 0.970 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -3.417 -0.229 -0.856 0.00 0.00 -0.273 OA BRANCH 15 18 ATOM 18 C LIG 1 -2.625 2.384 0.214 0.00 0.00 +0.105 A ATOM 19 C LIG 1 -3.930 2.661 -0.201 0.00 0.00 +0.147 A ATOM 20 F LIG 1 -4.878 1.714 -0.213 0.00 0.00 -0.203 F ATOM 21 C LIG 1 -4.321 3.962 -0.529 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -3.412 5.016 -0.431 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -2.116 4.763 0.013 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -1.739 3.461 0.338 0.00 0.00 +0.147 A ATOM 25 F LIG 1 -0.484 3.245 0.763 0.00 0.00 -0.203 F ENDBRANCH 15 18 ENDBRANCH 3 14 BRANCH 1 26 ATOM 26 C LIG 1 1.792 -0.914 -0.544 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 2.432 1.402 -1.128 0.00 0.00 +0.230 C ATOM 28 N LIG 1 2.594 0.285 -0.330 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.860 0.524 0.624 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 1.835 1.374 -2.201 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.006 2.699 -0.499 0.00 0.00 +0.137 C ATOM 32 C LIG 1 3.496 3.636 -1.600 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 4.394 3.444 1.369 0.00 0.00 +0.101 C ATOM 34 N LIG 1 4.071 2.343 0.473 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 4.907 2.065 -0.044 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 2.534 -2.199 -0.111 0.00 0.00 +0.012 C ATOM 37 C LIG 1 3.000 -2.173 1.349 0.00 0.00 +0.009 C ATOM 38 C LIG 1 3.726 -2.475 -1.032 0.00 0.00 +0.009 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 7